Search found 164 matches

by roxana
Thu Mar 25, 2021 1:12 pm
Forum: Running the code
Topic: Error in routine mix_broyden(1) :factorization
Replies: 5
Views: 908

Re: Error in routine mix_broyden(1) :factorization

Hi,

I just noticed that the e-ph coupling strength in your output file is zero. It appears that something went wrong when reading a2f file. So check that the is correct.

"Electron-phonon coupling strength = 0.0000000"

Best,
Roxana
by roxana
Fri Mar 05, 2021 3:19 pm
Forum: General discussion
Topic: about mu* pseudo potential
Replies: 2
Views: 644

Re: about mu* pseudo potential

Hi,

You can vary mu* between 0.1 and 0.2 and see how Tc changes (most systems have mu* between these limits). As an alternative, you can estimate mu* for your system using Morel-Anderson expression.

Best regards,
Roxana
by roxana
Sun Dec 06, 2020 6:20 pm
Forum: Running the code
Topic: EPW crashes during anisotropic calculation
Replies: 2
Views: 728

Re: EPW crashes during anisotropic calculation

Hi Mehmet, It appears that the code stops after the calculation finished fine at 100 K and before moving to the next temperature of 150 K. As you can see in the output file, the estimated Tc is below 150, so you can first check what happens when you used smaller steps for the temperature. The code m...
by roxana
Wed Oct 28, 2020 12:55 pm
Forum: General discussion
Topic: kpoint more than 10000
Replies: 4
Views: 1170

Re: kpoint more than 10000

Hi, You should look for the following line in subroutine write_band in PP/src/pw2wannier90.f90 IF (ionode) WRITE (iun_band,'(2i5,f18.12)') ibnd1, ikevc, et(ibnd,ik)*rytoev and replace "2i5" with "2i8" for instant. This would allow numbers up to 9999999 to be printed ok. Best, Roxana
by roxana
Wed Sep 23, 2020 1:00 pm
Forum: General discussion
Topic: Interpreting the results of the monolayer MgB2
Replies: 6
Views: 1881

Re: Interpreting the results of the monolayer MgB2

Hi, Regarding your question for liso=.true. The Tc obtained with the isotropic calculations is in general close to the value given by the Allen-Dynes formula but almost never exactly the same. If you want to better resolve the gap close to Tc you need to take smaller steps in temperature of 0.1 K si...
by roxana
Tue Sep 15, 2020 12:20 pm
Forum: General discussion
Topic: Interpreting the results of the monolayer MgB2
Replies: 6
Views: 1881

Re: Interpreting the results of the monolayer MgB2

Hi, You could try to run the anisotropic calculations at lower temperatures than 8 K. I see that the estimated Allen-Dynes Tc is just above 4 K. Can you also provide a plot for gap versus T from the isotropic calculations? Finally, I would recommend you use the latest version of the code. Best, Roxana
by roxana
Wed Aug 19, 2020 5:49 pm
Forum: General discussion
Topic: 2D materials and EPW
Replies: 2
Views: 3222

Re: 2D materials and EPW

Dear Meiling,

Please in the future don't post the same message on different lists in the forum.

Best,
Roxana
by roxana
Wed Aug 19, 2020 5:46 pm
Forum: Running the code
Topic: After a sucessful runing with iverbosity=2, some files were not output?
Replies: 6
Views: 1736

Re: After a sucessful runing with iverbosity=2, some files were not output?

Hi, One way to resolve the issue is to use a different number of imaginary points when performing the continuations from the imaginary to real axis with .Pade approximants At this point the number of points is hard coded to be 90% of the Matsubare frequency points in both the supercond_aniso.f90 sub...
by roxana
Wed Aug 05, 2020 9:32 pm
Forum: General discussion
Topic: gap_distribution_FS routine/problem of spiky gap distribution
Replies: 7
Views: 1861

Re: gap_distribution_FS routine/problem of spiky gap distribution

Hi, If you look at the expression for nbin, eps4 or eps5 defines the number of bins. In other words, smaller the eps larger the number of bins so you will get a more spiky distribution if you don't have many k-points that have close values of the gap, i.e. delta_nk. It is pretty similar to when you ...
by roxana
Mon Aug 03, 2020 4:59 pm
Forum: General discussion
Topic: gap_distribution_FS routine/problem of spiky gap distribution
Replies: 7
Views: 1861

Re: gap_distribution_FS routine/problem of spiky gap distribution

Hi,

Another way to get smoother curves is to decrease the number of bins. To do that you can change "eps5" to "eps4" in "SUBROUTINE gap_distribution_FS".

Best,
Roxana